(3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione

C21H34O4 — CID 44517933

IUPAC(3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione
SMILESC=C(CC)[C@H](C)C[C@H]1C[C@@H](C)C[C@@H](C)C(=O)C[C@@H](O)/C(C)=C/C(=O)O1
InChIInChI=1S/C21H34O4/c1-7-14(3)15(4)10-18-9-13(2)8-16(5)19(22)12-20(23)17(6)11-21(24)25-18/h11,13,15-16,18,20,23H,3,7-10,12H2,1-2,4-6H3/b17-11+/t13-,15+,16+,18+,20+/m0/s1
InChIKeyRNCFACHXZBAPGG-HWOAGQIKSA-N
MW350.50 g/mol
LogP4.22
Rot. Bonds4

About (3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione

(3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione (PubChem CID 44517933) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione.

Molecular Properties

Compound Name(3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione
PubChem CID44517933
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione
SMILESC=C(CC)[C@H](C)C[C@H]1C[C@@H](C)C[C@@H](C)C(=O)C[C@@H](O)/C(C)=C/C(=O)O1
InChIInChI=1S/C21H34O4/c1-7-14(3)15(4)10-18-9-13(2)8-16(5)19(22)12-20(23)17(6)11-21(24)25-18/h11,13,15-16,18,20,23H,3,7-10,12H2,1-2,4-6H3/b17-11+/t13-,15+,16+,18+,20+/m0/s1
InChIKeyRNCFACHXZBAPGG-HWOAGQIKSA-N
XLogP4.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione?
The IUPAC name of (3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione (CID 44517933) is (3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione.
What is the SMILES notation for (3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione?
The canonical SMILES for (3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione is C=C(CC)[C@H](C)C[C@H]1C[C@@H](C)C[C@@H](C)C(=O)C[C@@H](O)/C(C)=C/C(=O)O1.
What is the InChIKey of (3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione?
The InChIKey is RNCFACHXZBAPGG-HWOAGQIKSA-N. The full InChI is InChI=1S/C21H34O4/c1-7-14(3)15(4)10-18-9-13(2)8-16(5)19(22)12-20(23)17(6)11-21(24)25-18/h11,13,15-16,18,20,23H,3,7-10,12H2,1-2,4-6H3/b17-11+/t13-,15+,16+,18+,20+/m0/s1.
What are the key properties of (3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione?
(3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione has a molecular weight of 350.50 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,8R,10S,12R)-5-hydroxy-4,8,10-trimethyl-12-[(2R)-2-methyl-3-methylidenepentyl]-1-oxacyclododec-3-ene-2,7-dione is sourced from PubChem (CID 44517933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).